material

Mg2PdAu

ID:

mp-864972

DOI:

10.17188/1310286


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.677 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
8.55 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.003 210.7
CdS (mp-672) <0 0 1> <1 1 1> 0.004 291.9
MgO (mp-1265) <1 1 1> <1 1 1> 0.006 219.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.015 291.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.023 210.7
Ni (mp-23) <1 0 0> <1 0 0> 0.026 210.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.033 210.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.035 337.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.035 337.1
Cu (mp-30) <1 0 0> <1 0 0> 0.039 168.6
Cu (mp-30) <1 1 1> <1 1 1> 0.043 291.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.055 291.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.059 84.3
BN (mp-984) <1 0 1> <1 1 1> 0.070 219.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.071 210.7
GaN (mp-804) <0 0 1> <1 1 0> 0.072 178.8
SiC (mp-11714) <0 0 1> <1 1 0> 0.086 298.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.087 298.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.094 178.8
C (mp-48) <0 0 1> <1 1 0> 0.104 238.4
C (mp-66) <1 0 0> <1 0 0> 0.108 168.6
Ge (mp-32) <1 0 0> <1 0 0> 0.113 168.6
CdS (mp-672) <1 1 1> <1 0 0> 0.116 210.7
C (mp-66) <1 1 1> <1 1 1> 0.119 291.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.122 219.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.128 210.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.131 178.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.138 291.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.139 146.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.161 126.4
Mg (mp-153) <0 0 1> <1 0 0> 0.162 210.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.176 210.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.176 210.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.181 291.9
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.182 146.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.183 219.0
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.188 238.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.189 168.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.205 295.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.208 337.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.218 295.0
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.221 59.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.223 119.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.232 337.1
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.235 298.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.239 210.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.245 168.6
Te2W (mp-22693) <0 0 1> <1 1 0> 0.245 178.8
AlN (mp-661) <1 0 1> <1 1 0> 0.255 178.8
TiO2 (mp-390) <1 0 1> <1 1 0> 0.257 119.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 74 74 0 0 0
74 116 74 0 0 0
74 74 116 0 0 0
0 0 0 54 0 0
0 0 0 0 54 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
17.5 -6.8 -6.8 0 0 0
-6.8 17.5 -6.8 0 0 0
-6.8 -6.8 17.5 0 0 0
0 0 0 18.4 0 0
0 0 0 0 18.4 0
0 0 0 0 0 18.4
Shear Modulus GV
41 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
1.23
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Pd Au
Final Energy/Atom
-3.5854 eV
Corrected Energy
-14.3415 eV
-14.3415 eV = -14.3415 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)